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8.78k
ALEX_PBE
agm001681687
NiSnAsBr2
data_[Ni1Sn1As1Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Sn 1.9600 1.4500 0.8300 As 2.1800 1.1500 0.6600 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9015] _cell_length_b [4.9015] _cell_length_c [4.8649] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NiSnAsBr2] _chemical_formula_sum '[Ni1 Sn1 As1 Br2]' _cell_volume [116.8763] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ni Ni0 1 0.0000 0.0000 0.0000 1 Sn Sn1 1 0.5000 0.5000 0.5000 1 As As2 1 0.0000 0.0000 0.5000 1 Br Br3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm005837741
SnPO4
data_[Sn2P2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [5.3968] _cell_length_b [5.3968] _cell_length_c [7.9154] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [82] _chemical_formula_structural [SnPO4] _chemical_formula_sum '[Sn2 P2 O8]' _cell_volume [230.5416] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sn Sn0 2 0.0000 0.0000 0.5000 1 P P1 2 0.0000 0.5000 0.7500 1 O O2 8 0.1420 0.6939 0.6405 1 ]
ALEX_SCAN
agm002344659
MgRh7
data_[Mg4Rh28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.5917] _cell_length_b [7.5917] _cell_length_c [7.5917] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [MgRh7] _chemical_formula_sum '[Mg4 Rh28]' _cell_volume [437.5356] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.0000 0.0000 1 Rh Rh1 24 0.0000 0.2500 0.2500 1 Rh Rh2 4 0.0000 0.0000 0.5000 1 ]
OQMD
792386
TiCuBMo
data_[Ti4Cu4B4Mo4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Cu 1.9000 1.3500 0.8200 B 2.0400 0.8500 0.4100 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.8358] _cell_length_b [5.8358] _cell_length_c [5.8358] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TiCuBMo] _chemical_formula_sum '[Ti4 Cu4 B4 Mo4]' _cell_volume [198.7510] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 4 0.0000 0.0000 0.5000 1 Cu Cu1 4 0.2500 0.2500 0.2500 1 B B2 4 0.0000 0.0000 0.0000 1 Mo Mo3 4 0.2500 0.2500 0.7500 1 ]
OQMD
753834
AcTi
data_[Ac4Ti4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Ti 1.5400 1.4000 0.8517 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.9104] _cell_length_b [9.2562] _cell_length_c [5.2764] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [AcTi] _chemical_formula_sum '[Ac4 Ti4]' _cell_volume [239.8207] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 2 0.5000 0.2928 0.1080 1 Ac Ac1 1 0.0000 0.0000 0.1035 1 Ac Ac2 1 0.5000 0.0000 0.5984 1 Ti Ti3 2 0.0000 0.3457 0.5609 1 Ti Ti4 1 0.0000 0.5000 0.9833 1 Ti Ti5 1 0.5000 0.5000 0.6438 1 ]
ALEX_PBE
agm004660391
Dy2Ho6Er3Tm
data_[Dy4Ho12Er6Tm2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Ho 1.2300 1.7500 1.0410 Er 1.2400 1.7500 1.0300 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.0829] _cell_length_b [10.5222] _cell_length_c [11.6328] _cell_angle_alpha [90.0000] _cell_angle_beta [99.9844] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Dy2Ho6Er3Tm] _chemical_formula_sum '[Dy4 Ho12 Er6 Tm2]' _cell_volume [733.2820] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 4 0.0000 0.3334 0.0000 1 Ho Ho1 8 0.2500 0.3335 0.7496 1 Ho Ho2 4 0.2495 0.0000 0.7495 1 Er Er3 4 0.0000 0.1666 0.5000 1 Er Er4 2 0.0000 0.5000 0.5000 1 Tm Tm5 2 0.0000 0.0000 0.0000 1 ]
OQMD
1023613
CsTbSO
data_[Cs2Tb2S2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Tb 1.1000 1.7500 0.9815 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.6874] _cell_length_b [4.6874] _cell_length_c [10.6632] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [CsTbSO] _chemical_formula_sum '[Cs2 Tb2 S2 O2]' _cell_volume [234.2843] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 2 0.0000 0.0000 0.5000 1 Tb Tb1 2 0.0000 0.5000 0.0559 1 S S2 2 0.0000 0.5000 0.2908 1 O O3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm003376784
Ba3In3Pd8
data_[Ba6In6Pd16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 In 1.7800 1.5500 0.9400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.6114] _cell_length_b [10.7485] _cell_length_c [13.8820] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Ba3In3Pd8] _chemical_formula_sum '[Ba6 In6 Pd16]' _cell_volume [688.0703] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.5000 0.2142 1 Ba Ba1 2 0.0000 0.5000 0.5000 1 In In2 4 0.0000 0.2620 0.0000 1 In In3 2 0.0000 0.0000 0.5000 1 Pd Pd4 8 0.0000 0.2056 0.1968 1 Pd Pd5 8 0.0000 0.2123 0.3940 1 ]
ALEX_PBE
agm001226305
PmNd2Sn
data_[Pm1Nd2Sn1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Nd 1.1400 1.8500 1.2765 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9350] _cell_length_b [4.9350] _cell_length_c [4.9551] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [PmNd2Sn] _chemical_formula_sum '[Pm1 Nd2 Sn1]' _cell_volume [120.6791] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 1 0.5000 0.5000 0.5000 1 Nd Nd1 2 0.0000 0.5000 0.0000 1 Sn Sn2 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004922497
Sr2ZnRuO6
data_[Sr4Zn2Ru2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Zn 1.6500 1.3500 0.8800 Ru 2.2000 1.3000 0.6610 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.6584] _cell_length_b [5.6535] _cell_length_c [9.7680] _cell_angle_alpha [90.0000] _cell_angle_beta [125.2623] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Sr2ZnRuO6] _chemical_formula_sum '[Sr4 Zn2 Ru2 O12]' _cell_volume [255.1424] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.2461 0.0270 0.2504 1 Zn Zn1 2 0.5000 0.0000 0.0000 1 Ru Ru2 2 0.0000 0.0000 0.5000 1 O O3 4 0.1778 0.2290 0.9688 1 O O4 4 0.2385 0.7111 0.9694 1 O O5 4 0.2993 0.0089 0.7405 1 ]
ALEX_PBE
agm004950012
PaV(AgO3)2
data_[Pa3V3Ag6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 V 1.6300 1.3500 0.7775 Ag 1.9300 1.6000 1.0867 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [5.6108] _cell_length_b [5.6108] _cell_length_c [14.2454] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [PaV(AgO3)2] _chemical_formula_sum '[Pa3 V3 Ag6 O18]' _cell_volume [388.3731] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pa Pa0 3 0.0000 0.0000 0.0000 1 V V1 3 0.0000 -0.0000 0.5000 1 Ag Ag2 6 0.0000 0.0000 0.2514 1 O O3 18 0.0245 0.4325 0.2442 1 ]
ALEX_PBE
agm001421882
Mn2BeZn2
data_[Mn2Be1Zn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Be 1.5700 1.0500 0.5900 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1320] _cell_length_b [4.1320] _cell_length_c [4.1130] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Mn2BeZn2] _chemical_formula_sum '[Mn2 Be1 Zn2]' _cell_volume [70.2226] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.0000 0.0000 0.5000 1 Mn Mn1 1 0.5000 0.5000 0.5000 1 Be Be2 1 0.0000 0.0000 0.0000 1 Zn Zn3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004207875
YTcAs2
data_[Y2Tc2As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Tc 1.9000 1.3500 0.7417 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [9.4940] _cell_length_b [3.3829] _cell_length_c [5.0094] _cell_angle_alpha [90.0000] _cell_angle_beta [105.6317] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [YTcAs2] _chemical_formula_sum '[Y2 Tc2 As4]' _cell_volume [154.9378] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.2480 0.0000 0.7914 1 Tc Tc1 2 0.4817 0.0000 0.3844 1 As As2 2 0.0045 0.0000 0.0202 1 As As3 2 0.2658 0.5000 0.3040 1 ]
ALEX_PBE
agm004977451
AcY(MoN3)2
data_[Ac4Y4Mo8N24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Y 1.2200 1.8000 1.0400 Mo 2.1600 1.4500 0.7750 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.7854] _cell_length_b [10.0474] _cell_length_c [6.1694] _cell_angle_alpha [90.0000] _cell_angle_beta [106.5780] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [AcY(MoN3)2] _chemical_formula_sum '[Ac4 Y4 Mo8 N24]' _cell_volume [640.7578] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0000 0.3154 0.7500 1 Y Y1 4 0.0000 0.0863 0.2500 1 Mo Mo2 8 0.2132 0.4089 0.2757 1 N N3 8 0.1078 0.1011 0.6380 1 N N4 8 0.1405 0.2519 0.1768 1 N N5 8 0.1465 0.4797 0.5145 1 ]
ALEX_PBE
agm002947264
Sr2TlIn2
data_[Sr4Tl2In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Tl 1.6200 1.9000 1.3325 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.2222] _cell_length_b [4.2222] _cell_length_c [20.0477] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Sr2TlIn2] _chemical_formula_sum '[Sr4 Tl2 In4]' _cell_volume [357.3957] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0000 0.0000 0.4006 1 Tl Tl1 2 0.0000 0.0000 0.0000 1 In In2 4 0.0000 0.5000 0.2500 1 ]
ALEX_PBE
agm005966784
Nd(ScSi2)2
data_[Nd2Sc4Si8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Sc 1.3600 1.6000 0.8850 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.8216] _cell_length_b [4.1202] _cell_length_c [17.0015] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Nd(ScSi2)2] _chemical_formula_sum '[Nd2 Sc4 Si8]' _cell_volume [267.7062] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 2 0.0000 0.5000 0.5000 1 Sc Sc1 4 0.0000 0.0000 0.1836 1 Si Si2 4 0.0000 0.0000 0.3439 1 Si Si3 4 0.0000 0.5000 0.0702 1 ]
ALEX_PBE
agm001928665
Dy2CdO
data_[Dy6Cd3O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Cd 1.6900 1.5500 1.0900 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.4787] _cell_length_b [3.4787] _cell_length_c [26.7445] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Dy2CdO] _chemical_formula_sum '[Dy6 Cd3 O3]' _cell_volume [280.2862] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 6 0.0000 0.0000 0.1170 1 Cd Cd1 3 0.0000 0.0000 0.0000 1 O O2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm001389167
ZrScMnRh
data_[Zr4Sc4Mn4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Sc 1.3600 1.6000 0.8850 Mn 1.5500 1.4000 0.6483 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4354] _cell_length_b [6.4354] _cell_length_c [6.4354] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ZrScMnRh] _chemical_formula_sum '[Zr4 Sc4 Mn4 Rh4]' _cell_volume [266.5226] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.0000 0.0000 0.0000 1 Sc Sc1 4 0.0000 0.0000 0.5000 1 Mn Mn2 4 0.2500 0.2500 0.7500 1 Rh Rh3 4 0.2500 0.2500 0.2500 1 ]
ALEX_SCAN
agm003187541
Tc3Ru
data_[Tc3Ru1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.8101] _cell_length_b [3.8101] _cell_length_c [3.8101] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Tc3Ru] _chemical_formula_sum '[Tc3 Ru1]' _cell_volume [55.3089] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tc Tc0 3 0.0000 0.5000 0.5000 1 Ru Ru1 1 0.0000 0.0000 0.0000 1 ]
OQMD
958243
NdFeW
data_[Nd4Fe4W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Fe 1.8300 1.4000 0.8525 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2732] _cell_length_b [6.2732] _cell_length_c [6.2732] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NdFeW] _chemical_formula_sum '[Nd4 Fe4 W4]' _cell_volume [246.8669] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.2500 0.2500 0.7500 1 Fe Fe1 4 0.0000 0.0000 0.0000 1 W W2 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005887134
Zn2CuAg3
data_[Zn8Cu4Ag12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Cu 1.9000 1.3500 0.8200 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.3372] _cell_length_b [2.9025] _cell_length_c [10.4565] _cell_angle_alpha [90.0000] _cell_angle_beta [103.0086] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Zn2CuAg3] _chemical_formula_sum '[Zn8 Cu4 Ag12]' _cell_volume [394.3965] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 4 0.0781 0.5000 0.9531 1 Zn Zn1 4 0.0829 0.0000 0.4531 1 Cu Cu2 4 0.0896 0.5000 0.2298 1 Ag Ag3 4 0.0864 0.0000 0.7318 1 Ag Ag4 4 0.2272 0.0000 0.1125 1 Ag Ag5 4 0.2375 0.5000 0.6170 1 ]
ALEX_PBE
agm003756060
NdTm4Ag
data_[Nd4Tm16Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Tm 1.2500 1.7500 1.0950 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [5.3485] _cell_length_b [20.9958] _cell_length_c [6.4400] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [NdTm4Ag] _chemical_formula_sum '[Nd4 Tm16 Ag4]' _cell_volume [723.1902] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0000 0.1368 0.7231 1 Tm Tm1 4 0.0000 0.0672 0.2111 1 Tm Tm2 4 0.0000 0.2609 0.0886 1 Tm Tm3 4 0.0000 0.3254 0.5807 1 Tm Tm4 4 0.0000 0.4651 0.3696 1 Ag Ag5 4 0.0000 0.4002 0.9604 1 ]
ALEX_PBE
agm003484176
K(Tl3In)2
data_[K1Tl6In2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Tl 1.6200 1.9000 1.3325 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.3092] _cell_length_b [5.3092] _cell_length_c [10.5561] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [K(Tl3In)2] _chemical_formula_sum '[K1 Tl6 In2]' _cell_volume [297.5503] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.0000 0.0000 0.0000 1 Tl Tl1 4 0.0000 0.5000 0.2937 1 Tl Tl2 1 0.0000 0.0000 0.5000 1 Tl Tl3 1 0.5000 0.5000 0.5000 1 In In4 2 0.5000 0.5000 0.1384 1 ]
ALEX_PBE
agm002061562
BaCaF
data_[Ba4Ca4F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ca 1.0000 1.8000 1.1400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [8.5289] _cell_length_b [12.2096] _cell_length_c [3.9811] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [BaCaF] _chemical_formula_sum '[Ba4 Ca4 F4]' _cell_volume [414.5684] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.2500 0.2500 0.0000 1 Ca Ca1 2 0.0000 0.0000 0.5000 1 Ca Ca2 2 0.0000 0.5000 0.5000 1 F F3 4 0.0000 0.3889 0.0000 1 ]
ALEX_PBE
agm005768238
DyScIn6
data_[Dy1Sc1In6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Sc 1.3600 1.6000 0.8850 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5837] _cell_length_b [4.5837] _cell_length_c [9.1506] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [DyScIn6] _chemical_formula_sum '[Dy1 Sc1 In6]' _cell_volume [192.2612] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 1 0.0000 0.0000 0.0000 1 Sc Sc1 1 0.0000 0.0000 0.5000 1 In In2 4 0.0000 0.5000 0.2566 1 In In3 1 0.5000 0.5000 0.0000 1 In In4 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm005020432
BaUP2Ru
data_[Ba2U2P4Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 U 1.3800 1.7500 0.9913 P 2.1900 1.0000 0.5500 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.0434] _cell_length_b [4.0434] _cell_length_c [14.3558] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [BaUP2Ru] _chemical_formula_sum '[Ba2 U2 P4 Ru2]' _cell_volume [234.7043] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.0000 0.0000 1 U U1 2 0.0000 0.5000 0.7500 1 P P2 4 0.0000 0.0000 0.3736 1 Ru Ru3 2 0.0000 0.5000 0.2500 1 ]
ALEX_PBE
agm004860842
KAc2PrS4
data_[K1Ac2Pr1S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ac 1.1000 1.9500 1.2600 Pr 1.1300 1.8500 1.0600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.3441] _cell_length_b [4.2764] _cell_length_c [7.5206] _cell_angle_alpha [90.0000] _cell_angle_beta [109.3055] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [KAc2PrS4] _chemical_formula_sum '[K1 Ac2 Pr1 S4]' _cell_volume [222.9138] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.5000 0.5000 0.0000 1 Ac Ac1 1 0.0000 0.0000 0.0000 1 Ac Ac2 1 0.0000 0.5000 0.5000 1 Pr Pr3 1 0.5000 0.0000 0.5000 1 S S4 2 0.2444 0.0000 0.7377 1 S S5 2 0.2547 0.5000 0.2585 1 ]
ALEX_PBE
agm004795232
AcCd2InAu4
data_[Ac3Cd6In3Au12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Cd 1.6900 1.5500 1.0900 In 1.7800 1.5500 0.9400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.7683] _cell_length_b [4.7683] _cell_length_c [28.2721] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [AcCd2InAu4] _chemical_formula_sum '[Ac3 Cd6 In3 Au12]' _cell_volume [556.6882] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 3 0.0000 0.0000 0.0000 1 Cd Cd1 6 0.0000 0.0000 0.2422 1 In In2 3 -0.0000 -0.0000 0.5000 1 Au Au3 6 0.0000 0.0000 0.1275 1 Au Au4 6 0.0000 0.0000 0.3944 1 ]
ALEX_PBE
agm006036556
KLi4Cd5
data_[K1Li4Cd5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Li 0.9800 1.4500 0.9000 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.4678] _cell_length_b [3.4678] _cell_length_c [18.0181] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KLi4Cd5] _chemical_formula_sum '[K1 Li4 Cd5]' _cell_volume [216.6756] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.0000 0.0000 0.0000 1 Li Li1 2 0.0000 0.0000 0.2380 1 Li Li2 2 0.0000 0.0000 0.4119 1 Cd Cd3 2 0.5000 0.5000 0.1526 1 Cd Cd4 2 0.5000 0.5000 0.3249 1 Cd Cd5 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm005791977
Nd12Ho2Mg
data_[Nd48Ho8Mg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ho 1.2300 1.7500 1.0410 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [Cmme] _cell_length_a [7.2082] _cell_length_b [11.6817] _cell_length_c [24.8572] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [67] _chemical_formula_structural [Nd12Ho2Mg] _chemical_formula_sum '[Nd48 Ho8 Mg4]' _cell_volume [2093.0740] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 8 0.0000 0.0007 0.9261 1 Nd Nd1 8 0.0000 0.0245 0.4395 1 Nd Nd2 8 0.2306 0.2500 0.5864 1 Nd Nd3 8 0.2489 0.2500 0.1276 1 Nd Nd4 8 0.2500 0.0000 0.1971 1 Nd Nd5 8 0.2500 0.0000 0.3238 1 Ho Ho6 4 0.0000 0.2500 0.2685 1 Ho Ho7 4 0.0000 0.2500 0.7352 1 Mg Mg8 4 0.0000 0.2500 0.0001 1 ]
ALEX_PBE
agm003464164
Sm(Dy2Cd)2
data_[Sm3Dy12Cd6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Dy 1.2200 1.7500 1.1310 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.0912] _cell_length_b [5.0912] _cell_length_c [30.9546] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Sm(Dy2Cd)2] _chemical_formula_sum '[Sm3 Dy12 Cd6]' _cell_volume [694.8696] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 3 -0.0000 -0.0000 0.5000 1 Dy Dy1 6 0.0000 0.0000 0.1059 1 Dy Dy2 6 0.0000 0.0000 0.2976 1 Cd Cd3 6 0.0000 0.0000 0.3993 1 ]
ALEX_PBE
agm001992434
LaZnGa2
data_[La3Zn3Ga6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Zn 1.6500 1.3500 0.8800 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.3216] _cell_length_b [4.3216] _cell_length_c [16.3543] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LaZnGa2] _chemical_formula_sum '[La3 Zn3 Ga6]' _cell_volume [264.5186] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 3 0.0000 0.0000 0.0000 1 Zn Zn1 3 -0.0000 -0.0000 0.5000 1 Ga Ga2 6 0.0000 0.0000 0.2164 1 ]
ALEX_PBE
agm006186275
Np4Sb
data_[Np4Sb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.7437] _cell_length_b [5.7437] _cell_length_c [5.7437] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Np4Sb] _chemical_formula_sum '[Np4 Sb1]' _cell_volume [189.4839] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Np Np0 3 0.0000 0.5000 0.5000 1 Np Np1 1 0.0000 0.0000 0.0000 1 Sb Sb2 1 0.5000 0.5000 0.5000 1 ]
OQMD
1229038
NpCr
data_[Np1Cr1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [2.8749] _cell_length_b [2.8749] _cell_length_c [4.6818] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [NpCr] _chemical_formula_sum '[Np1 Cr1]' _cell_volume [33.5109] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Np Np0 1 0.3333 0.6667 0.0000 1 Cr Cr1 1 0.6667 0.3333 0.5000 1 ]
OQMD
1018473
Li2CaSi
data_[Li8Ca4Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ca 1.0000 1.8000 1.1400 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.4179] _cell_length_b [6.7540] _cell_length_c [5.4925] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Li2CaSi] _chemical_formula_sum '[Li8 Ca4 Si4]' _cell_volume [312.2767] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 8 0.1600 0.5553 0.8821 1 Ca Ca1 4 0.0620 0.7500 0.3716 1 Si Si2 4 0.1155 0.2500 0.1586 1 ]
ALEX_PBE
agm006067584
La8Ho4Tm
data_[La24Ho12Tm3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ho 1.2300 1.7500 1.0410 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.2091] _cell_length_b [7.2091] _cell_length_c [30.2761] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [La8Ho4Tm] _chemical_formula_sum '[La24 Ho12 Tm3]' _cell_volume [1362.6766] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 18 0.0278 0.5139 0.7618 1 La La1 6 0.0000 0.0000 0.7906 1 Ho Ho2 9 0.0000 0.5000 0.0000 1 Ho Ho3 3 0.0000 0.0000 0.0000 1 Tm Tm4 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE
agm003595283
Hf(TiNb)4
data_[Hf2Ti8Nb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ti 1.5400 1.4000 0.8517 Nb 1.6000 1.4500 0.8200 ] _symmetry_space_group_name_H-M [P4_2/nmc] _cell_length_a [5.9271] _cell_length_b [5.9271] _cell_length_c [10.0414] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [137] _chemical_formula_structural [Hf(TiNb)4] _chemical_formula_sum '[Hf2 Ti8 Nb8]' _cell_volume [352.7575] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 2 0.0000 0.0000 0.0000 1 Ti Ti1 8 0.0000 0.2716 0.7182 1 Nb Nb2 8 0.0000 0.2821 0.4293 1 ]
ALEX_PBE
agm004430892
YZnOs
data_[Y1Zn1Os1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Zn 1.6500 1.3500 0.8800 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.3952] _cell_length_b [3.3952] _cell_length_c [6.0873] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [YZnOs] _chemical_formula_sum '[Y1 Zn1 Os1]' _cell_volume [60.7675] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.6667 0.3333 0.3099 1 Zn Zn1 1 0.3333 0.6667 0.7067 1 Os Os2 1 0.0000 0.0000 0.9834 1 ]
ALEX_PBE
agm001303944
ZrAlOsPt
data_[Zr4Al4Os4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Al 1.6100 1.2500 0.6750 Os 2.2000 1.3000 0.6730 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4107] _cell_length_b [6.4107] _cell_length_c [6.4107] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ZrAlOsPt] _chemical_formula_sum '[Zr4 Al4 Os4 Pt4]' _cell_volume [263.4658] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.0000 0.0000 0.5000 1 Al Al1 4 0.0000 0.0000 0.0000 1 Os Os2 4 0.2500 0.2500 0.2500 1 Pt Pt3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm004677851
Cs3InSn2I9
data_[Cs3In1Sn2I9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 In 1.7800 1.5500 0.9400 Sn 1.9600 1.4500 0.8300 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [8.8217] _cell_length_b [8.8217] _cell_length_c [10.8058] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Cs3InSn2I9] _chemical_formula_sum '[Cs3 In1 Sn2 I9]' _cell_volume [728.2755] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 2 0.3333 0.6667 0.6683 1 Cs Cs1 1 0.0000 0.0000 0.0000 1 In In2 1 0.0000 0.0000 0.5000 1 Sn Sn3 2 0.3333 0.6667 0.1702 1 I I4 6 0.1661 0.3321 0.3323 1 I I5 3 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm001492092
ScTe2RhS
data_[Sc1Te2Rh1S1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Te 2.1000 1.4000 1.2933 Rh 2.2800 1.3500 0.7450 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.4876] _cell_length_b [5.4876] _cell_length_c [4.6713] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ScTe2RhS] _chemical_formula_sum '[Sc1 Te2 Rh1 S1]' _cell_volume [140.6687] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 1 0.0000 0.0000 0.0000 1 Te Te1 2 0.0000 0.5000 0.0000 1 Rh Rh2 1 0.0000 0.0000 0.5000 1 S S3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm004896474
AcCu(PSe4)2
data_[Ac1Cu1P2Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Cu 1.9000 1.3500 0.8200 P 2.1900 1.0000 0.5500 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [6.6811] _cell_length_b [6.6811] _cell_length_c [9.3684] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [AcCu(PSe4)2] _chemical_formula_sum '[Ac1 Cu1 P2 Se8]' _cell_volume [362.1582] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 1 0.0000 0.0000 0.5000 1 Cu Cu1 1 0.0000 0.0000 0.0000 1 P P2 2 0.3333 0.6667 0.7063 1 Se Se3 6 0.1506 0.3011 0.7901 1 Se Se4 2 0.3333 0.6667 0.4734 1 ]
ALEX_PBE
agm004590599
Ti2In2Cu7Pd
data_[Ti4In4Cu14Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 In 1.7800 1.5500 0.9400 Cu 1.9000 1.3500 0.8200 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.4418] _cell_length_b [3.4418] _cell_length_c [31.8238] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ti2In2Cu7Pd] _chemical_formula_sum '[Ti4 In4 Cu14 Pd2]' _cell_volume [376.9936] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 4 0.0000 0.0000 0.3715 1 In In1 4 0.0000 0.0000 0.1843 1 Cu Cu2 8 0.0000 0.5000 0.0649 1 Cu Cu3 4 0.0000 0.0000 0.2699 1 Cu Cu4 2 0.0000 0.0000 0.5000 1 Pd Pd5 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm001985923
La2YGa
data_[La6Y3Ga3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Y 1.2200 1.8000 1.0400 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.5677] _cell_length_b [3.5677] _cell_length_c [36.6396] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [La2YGa] _chemical_formula_sum '[La6 Y3 Ga3]' _cell_volume [403.8911] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 6 0.0000 0.0000 0.0860 1 Y Y1 3 -0.0000 -0.0000 0.5000 1 Ga Ga2 3 0.0000 0.0000 0.0000 1 ]
OQMD
446834
Li2SiIr
data_[Li8Si4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Si 1.9000 1.1000 0.5400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.7459] _cell_length_b [5.7459] _cell_length_c [5.7459] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Li2SiIr] _chemical_formula_sum '[Li8 Si4 Ir4]' _cell_volume [189.7018] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 8 0.2500 0.2500 0.2500 1 Si Si1 4 0.0000 0.0000 0.0000 1 Ir Ir2 4 0.0000 0.0000 0.5000 1 ]
OQMD
693212
ReSnO3
data_[Re4Sn4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.5711] _cell_length_b [8.2168] _cell_length_c [5.5196] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [ReSnO3] _chemical_formula_sum '[Re4 Sn4 O12]' _cell_volume [252.6690] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Re Re0 4 0.0000 0.0000 0.5000 1 Sn Sn1 4 0.0384 0.2500 0.0242 1 O O2 8 0.2282 0.5096 0.2309 1 O O3 4 0.0545 0.7500 0.5652 1 ]
ALEX_PBE
agm001147414
Er2AlTl
data_[Er2Al1Tl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Al 1.6100 1.2500 0.6750 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.5823] _cell_length_b [3.5823] _cell_length_c [7.7609] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Er2AlTl] _chemical_formula_sum '[Er2 Al1 Tl1]' _cell_volume [99.5941] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 2 0.0000 0.0000 0.2344 1 Al Al1 1 0.5000 0.5000 0.0000 1 Tl Tl2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm001244747
TlHg2Pd
data_[Tl1Hg2Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Hg 2.0000 1.5000 1.2450 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2666] _cell_length_b [4.2666] _cell_length_c [4.8613] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TlHg2Pd] _chemical_formula_sum '[Tl1 Hg2 Pd1]' _cell_volume [88.4940] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 1 0.0000 0.0000 0.5000 1 Hg Hg1 2 0.0000 0.5000 0.0000 1 Pd Pd2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm003154761
TcGeW
data_[Tc2Ge2W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Ge 2.0100 1.2500 0.7700 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.0603] _cell_length_b [3.0603] _cell_length_c [9.5442] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [TcGeW] _chemical_formula_sum '[Tc2 Ge2 W2]' _cell_volume [89.3837] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tc Tc0 2 0.0000 0.0000 0.6599 1 Ge Ge1 2 0.0000 0.0000 0.0067 1 W W2 2 0.0000 0.0000 0.3334 1 ]
ALEX_PBE
agm001115163
TiVRu2
data_[Ti1V1Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 V 1.6300 1.3500 0.7775 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.0352] _cell_length_b [3.0352] _cell_length_c [6.1281] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TiVRu2] _chemical_formula_sum '[Ti1 V1 Ru2]' _cell_volume [56.4570] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 1 0.5000 0.5000 0.0000 1 V V1 1 0.5000 0.5000 0.5000 1 Ru Ru2 2 0.0000 0.0000 0.2519 1 ]
ALEX_PBE
agm004775525
KLiSc2O4
data_[K4Li4Sc8O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Li 0.9800 1.4500 0.9000 Sc 1.3600 1.6000 0.8850 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.2493] _cell_length_b [10.8708] _cell_length_c [11.0740] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [KLiSc2O4] _chemical_formula_sum '[K4 Li4 Sc8 O16]' _cell_volume [391.1562] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.0992 0.2500 1 Li Li1 4 0.0000 0.1794 0.7500 1 Sc Sc2 8 0.0000 0.3643 0.0588 1 O O3 8 0.0000 0.2531 0.5978 1 O O4 4 0.0000 0.0000 0.0000 1 O O5 4 0.0000 0.4051 0.2500 1 ]
ALEX_SCAN
agm002314353
Sc2MnAu
data_[Sc8Mn4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Mn 1.5500 1.4000 0.6483 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.5566] _cell_length_b [6.5566] _cell_length_c [6.5566] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Sc2MnAu] _chemical_formula_sum '[Sc8 Mn4 Au4]' _cell_volume [281.8568] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 8 0.2500 0.2500 0.2500 1 Mn Mn1 4 0.0000 0.0000 0.5000 1 Au Au2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002314020
ScFeCo
data_[Sc3Fe3Co3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Fe 1.8300 1.4000 0.8525 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [6.1750] _cell_length_b [6.1750] _cell_length_c [3.9854] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [ScFeCo] _chemical_formula_sum '[Sc3 Fe3 Co3]' _cell_volume [131.6081] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 3 0.0000 0.4196 0.5000 1 Fe Fe1 3 0.0000 0.7631 0.0000 1 Co Co2 2 0.3333 0.6667 0.0000 1 Co Co3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm002570881
TlInP3
data_[Tl1In1P3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 In 1.7800 1.5500 0.9400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.1466] _cell_length_b [5.1466] _cell_length_c [5.1466] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [TlInP3] _chemical_formula_sum '[Tl1 In1 P3]' _cell_volume [136.3173] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 1 0.5000 0.5000 0.5000 1 In In1 1 0.0000 0.0000 0.0000 1 P P2 3 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001310857
ScPaZnRu
data_[Sc4Pa4Zn4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Pa 1.5000 1.8000 1.0400 Zn 1.6500 1.3500 0.8800 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7847] _cell_length_b [6.7847] _cell_length_c [6.7847] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ScPaZnRu] _chemical_formula_sum '[Sc4 Pa4 Zn4 Ru4]' _cell_volume [312.3152] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.0000 0.0000 0.0000 1 Pa Pa1 4 0.0000 0.0000 0.5000 1 Zn Zn2 4 0.2500 0.2500 0.7500 1 Ru Ru3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm005100370
CsTbCoCl6
data_[Cs1Tb1Co1Cl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Tb 1.1000 1.7500 0.9815 Co 1.8800 1.3500 0.7683 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P312] _cell_length_a [6.7263] _cell_length_b [6.7263] _cell_length_c [7.8171] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [149] _chemical_formula_structural [CsTbCoCl6] _chemical_formula_sum '[Cs1 Tb1 Co1 Cl6]' _cell_volume [306.2882] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.6667 0.3333 0.0000 1 Tb Tb1 1 0.0000 0.0000 0.5000 1 Co Co2 1 0.3333 0.6667 0.5000 1 Cl Cl3 6 0.0611 0.3548 0.3091 1 ]
ALEX_PBE
agm001635222
CaCoSn2Hg
data_[Ca1Co1Sn2Hg1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Co 1.8800 1.3500 0.7683 Sn 1.9600 1.4500 0.8300 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8669] _cell_length_b [4.8669] _cell_length_c [5.4241] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CaCoSn2Hg] _chemical_formula_sum '[Ca1 Co1 Sn2 Hg1]' _cell_volume [128.4801] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.0000 0.0000 0.5000 1 Co Co1 1 0.0000 0.0000 0.0000 1 Sn Sn2 2 0.0000 0.5000 0.0000 1 Hg Hg3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm004013481
KZr2Tl
data_[K1Zr2Tl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Zr 1.3300 1.5500 0.8600 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [3.1794] _cell_length_b [5.4531] _cell_length_c [6.7400] _cell_angle_alpha [90.0000] _cell_angle_beta [98.0221] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [KZr2Tl] _chemical_formula_sum '[K1 Zr2 Tl1]' _cell_volume [115.7135] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.5000 0.5000 0.0000 1 Zr Zr1 2 0.2073 0.0000 0.3161 1 Tl Tl2 1 0.0000 0.5000 0.5000 1 ]
ALEX_PBE
agm005976209
Mn2VPd5
data_[Mn4V2Pd10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 V 1.6300 1.3500 0.7775 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [5.5042] _cell_length_b [10.9884] _cell_length_c [3.9389] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [55] _chemical_formula_structural [Mn2VPd5] _chemical_formula_sum '[Mn4 V2 Pd10]' _cell_volume [238.2308] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 4 0.2303 0.8706 0.5000 1 V V1 2 0.0000 0.5000 0.0000 1 Pd Pd2 4 0.0231 0.2557 0.0000 1 Pd Pd3 4 0.2278 0.6169 0.5000 1 Pd Pd4 2 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN
agm002518113
MgOs3Se
data_[Mg1Os3Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Os 2.2000 1.3000 0.6730 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.4506] _cell_length_b [4.4506] _cell_length_c [4.4506] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [MgOs3Se] _chemical_formula_sum '[Mg1 Os3 Se1]' _cell_volume [88.1558] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.0000 0.0000 0.0000 1 Os Os1 3 0.0000 0.0000 0.5000 1 Se Se2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm005747412
Ti2CoPt
data_[Ti8Co4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Co 1.8800 1.3500 0.7683 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.0361] _cell_length_b [18.5743] _cell_length_c [4.2528] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Ti2CoPt] _chemical_formula_sum '[Ti8 Co4 Pt4]' _cell_volume [239.8297] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 4 0.0000 0.0526 0.7500 1 Ti Ti1 4 0.0000 0.1907 0.2500 1 Co Co2 4 0.0000 0.4386 0.7500 1 Pt Pt3 4 0.0000 0.3344 0.2500 1 ]
QE_TB
JQE-862988
ZrS
data_[Zr8S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [5.8634] _cell_length_b [5.8634] _cell_length_c [5.8634] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [ZrS] _chemical_formula_sum '[Zr8 S8]' _cell_volume [201.5801] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 8 0.0000 0.0000 0.0000 1 S S1 8 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm004996860
BaDyBeN2
data_[Ba2Dy2Be2N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Dy 1.2200 1.7500 1.1310 Be 1.5700 1.0500 0.5900 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pccm] _cell_length_a [5.2171] _cell_length_b [5.7225] _cell_length_c [6.8139] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [49] _chemical_formula_structural [BaDyBeN2] _chemical_formula_sum '[Ba2 Dy2 Be2 N4]' _cell_volume [203.4309] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.5000 0.2500 1 Dy Dy1 2 0.5000 0.0000 0.2500 1 Be Be2 2 0.0000 0.0000 0.0000 1 N N3 4 0.2428 0.1546 0.5000 1 ]
OQMD
1745689
MoS
data_[Mo4S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.6044] _cell_length_b [3.0982] _cell_length_c [4.0319] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [MoS] _chemical_formula_sum '[Mo4 S4]' _cell_volume [119.9748] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mo Mo0 4 0.1065 0.2500 0.6147 1 S S1 4 0.1311 0.7500 0.1244 1 ]
ALEX_PBE
agm002970996
Co(SeI)2
data_[Co2Se4I4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Se 2.5500 1.1500 1.0133 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.1312] _cell_length_b [6.1312] _cell_length_c [9.8991] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Co(SeI)2] _chemical_formula_sum '[Co2 Se4 I4]' _cell_volume [372.1249] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 2 0.0000 0.0000 0.0000 1 Se Se1 4 0.1447 0.3553 0.0000 1 I I2 4 0.1887 0.3113 0.5000 1 ]
ALEX_PBE
agm001288185
LiTmGeIr
data_[Li4Tm4Ge4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Tm 1.2500 1.7500 1.0950 Ge 2.0100 1.2500 0.7700 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4448] _cell_length_b [6.4448] _cell_length_c [6.4448] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiTmGeIr] _chemical_formula_sum '[Li4 Tm4 Ge4 Ir4]' _cell_volume [267.6929] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.2500 0.2500 0.2500 1 Tm Tm1 4 0.0000 0.0000 0.5000 1 Ge Ge2 4 0.0000 0.0000 0.0000 1 Ir Ir3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE
agm003572537
Li6Mg3Ag
data_[Li24Mg12Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mg 1.3100 1.5000 0.8600 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [9.9493] _cell_length_b [9.9493] _cell_length_c [9.9493] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Li6Mg3Ag] _chemical_formula_sum '[Li24 Mg12 Ag4]' _cell_volume [984.8708] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 24 0.0000 0.0000 0.2429 1 Mg Mg1 8 0.2500 0.2500 0.2500 1 Mg Mg2 4 0.0000 0.0000 0.5000 1 Ag Ag3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005560746
Ca3(AlPd)2
data_[Ca12Al8Pd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Al 1.6100 1.2500 0.6750 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pbcm] _cell_length_a [5.9290] _cell_length_b [7.9712] _cell_length_c [13.9544] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [57] _chemical_formula_structural [Ca3(AlPd)2] _chemical_formula_sum '[Ca12 Al8 Pd8]' _cell_volume [659.5009] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 8 0.3590 0.1056 0.0981 1 Ca Ca1 4 0.1344 0.7397 0.7500 1 Al Al2 4 0.1159 0.7500 0.0000 1 Al Al3 4 0.3467 0.0908 0.7500 1 Pd Pd4 8 0.1339 0.0309 0.5920 1 ]
ALEX_PBE
agm005092071
CsKPuCl6
data_[Cs2K2Pu2Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 K 0.8200 2.2000 1.5200 Pu 1.2800 1.7500 0.9675 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [7.7904] _cell_length_b [7.7904] _cell_length_c [14.1087] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [CsKPuCl6] _chemical_formula_sum '[Cs2 K2 Pu2 Cl12]' _cell_volume [741.5437] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 2 0.0000 0.0000 0.0000 1 K K1 2 0.3333 0.6667 0.2500 1 Pu Pu2 2 0.3333 0.6667 0.7500 1 Cl Cl3 12 0.0543 0.3977 0.6438 1 ]
ALEX_PBE
agm002830414
Hf2FeSb
data_[Hf8Fe4Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Fe 1.8300 1.4000 0.8525 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.4593] _cell_length_b [5.4593] _cell_length_c [14.1677] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Hf2FeSb] _chemical_formula_sum '[Hf8 Fe4 Sb4]' _cell_volume [422.2471] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 8 0.1641 0.2500 0.6250 1 Fe Fe1 4 0.0000 0.0000 0.5000 1 Sb Sb2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm004296574
InOsPt2
data_[In2Os2Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Os 2.2000 1.3000 0.6730 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.0561] _cell_length_b [4.0561] _cell_length_c [7.9457] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [InOsPt2] _chemical_formula_sum '[In2 Os2 Pt4]' _cell_volume [130.7239] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 2 0.0000 0.0000 0.5000 1 Os Os1 2 0.0000 0.0000 0.0000 1 Pt Pt2 4 0.0000 0.5000 0.2500 1 ]
ALEX_PBE
agm004166890
FeRuAu2
data_[Fe3Ru3Au6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Ru 2.2000 1.3000 0.6610 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.8151] _cell_length_b [2.8151] _cell_length_c [27.3936] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [FeRuAu2] _chemical_formula_sum '[Fe3 Ru3 Au6]' _cell_volume [188.0060] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 3 0.0000 0.0000 0.0000 1 Ru Ru1 3 -0.0000 -0.0000 0.5000 1 Au Au2 6 0.0000 0.0000 0.2525 1 ]
OQMD
1619985
Dy2Ga4PdPt
data_[Dy4Ga8Pd2Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Ga 1.8100 1.3000 0.7600 Pd 2.2000 1.4000 0.8462 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [6.4566] _cell_length_b [3.4541] _cell_length_c [13.7271] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Dy2Ga4PdPt] _chemical_formula_sum '[Dy4 Ga8 Pd2 Pt2]' _cell_volume [306.1436] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 2 0.0000 0.0000 0.2622 1 Dy Dy1 2 0.5000 0.0000 0.7386 1 Ga Ga2 4 0.2143 0.0000 0.9063 1 Ga Ga3 4 0.2887 0.0000 0.0937 1 Pd Pd4 2 0.0000 0.0000 0.5373 1 Pt Pt5 2 0.5000 0.0000 0.4621 1 ]
ALEX_PBE
agm004884719
VAg(SO4)2
data_[V3Ag3S6O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Ag 1.9300 1.6000 1.0867 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [4.8113] _cell_length_b [4.8113] _cell_length_c [23.1773] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [VAg(SO4)2] _chemical_formula_sum '[V3 Ag3 S6 O24]' _cell_volume [464.6369] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 3 0.0000 0.0000 0.0000 1 Ag Ag1 3 -0.0000 0.0000 0.5000 1 S S2 6 0.0000 0.0000 0.2583 1 O O3 18 0.0258 0.3048 0.7196 1 O O4 6 0.0000 0.0000 0.1951 1 ]
ALEX_PBE
agm005700873
Y3Al6Pt5
data_[Y6Al12Pt10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Al 1.6100 1.2500 0.6750 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [4.2603] _cell_length_b [12.6916] _cell_length_c [9.4136] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [Y3Al6Pt5] _chemical_formula_sum '[Y6 Al12 Pt10]' _cell_volume [508.9878] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.0000 0.2006 0.2509 1 Y Y1 2 0.0000 0.5000 0.2393 1 Al Al2 4 0.0000 0.1806 0.9125 1 Al Al3 4 0.0000 0.3452 0.5202 1 Al Al4 2 0.0000 0.0000 0.0816 1 Al Al5 2 0.0000 0.0000 0.4552 1 Pt Pt6 4 0.0000 0.1531 0.6319 1 Pt Pt7 4 0.0000 0.3825 0.9635 1 Pt Pt8 2 0.0000 0.5000 0.7019 1 ]
ALEX_PBE
agm003136239
CsTl3Rh
data_[Cs2Tl6Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Tl 1.6200 1.9000 1.3325 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [5.6094] _cell_length_b [5.6094] _cell_length_c [10.8107] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [CsTl3Rh] _chemical_formula_sum '[Cs2 Tl6 Rh2]' _cell_volume [294.5866] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 2 0.3333 0.6667 0.7500 1 Tl Tl1 4 0.3333 0.6667 0.0738 1 Tl Tl2 2 0.0000 0.0000 0.2500 1 Rh Rh3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm002814239
HfNbCl2
data_[Hf4Nb4Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Nb 1.6000 1.4500 0.8200 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.3064] _cell_length_b [4.3064] _cell_length_c [16.8931] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [HfNbCl2] _chemical_formula_sum '[Hf4 Nb4 Cl8]' _cell_volume [313.2845] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 4 0.0000 0.0000 0.0000 1 Nb Nb1 4 0.0000 0.0000 0.5000 1 Cl Cl2 8 0.2461 0.2500 0.6250 1 ]
OQMD
338326
ICl
data_[I1Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ I 2.6600 1.4000 1.2733 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.3451] _cell_length_b [3.3451] _cell_length_c [4.6813] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ICl] _chemical_formula_sum '[I1 Cl1]' _cell_volume [52.3837] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ I I0 1 0.5000 0.5000 0.5000 1 Cl Cl1 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE
agm005431235
As4BrCl
data_[As16Br4Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 Br 2.9600 1.1500 0.8825 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.4973] _cell_length_b [8.4973] _cell_length_c [8.4973] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [As4BrCl] _chemical_formula_sum '[As16 Br4 Cl4]' _cell_volume [613.5481] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ As As0 16 0.1460 0.1460 0.6460 1 Br Br1 4 0.2500 0.2500 0.2500 1 Cl Cl2 4 0.0000 0.0000 0.0000 1 ]
OQMD
369084
CaHgOs2
data_[Ca4Hg4Os8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Hg 2.0000 1.5000 1.2450 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.6073] _cell_length_b [6.6073] _cell_length_c [6.6073] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CaHgOs2] _chemical_formula_sum '[Ca4 Hg4 Os8]' _cell_volume [288.4549] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.0000 0.5000 1 Hg Hg1 4 0.0000 0.0000 0.0000 1 Os Os2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm001607617
Sc2InHPt
data_[Sc2In1H1Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 In 1.7800 1.5500 0.9400 H 2.2000 0.2500 0.0000 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5400] _cell_length_b [4.5400] _cell_length_c [3.9379] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Sc2InHPt] _chemical_formula_sum '[Sc2 In1 H1 Pt1]' _cell_volume [81.1646] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 2 0.0000 0.5000 0.0000 1 In In1 1 0.5000 0.5000 0.5000 1 H H2 1 0.0000 0.0000 0.0000 1 Pt Pt3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm003412308
Sr2Cd3Hg
data_[Sr16Cd24Hg8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Cd 1.6900 1.5500 1.0900 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Fmmm] _cell_length_a [8.0630] _cell_length_b [10.1807] _cell_length_c [17.5599] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [69] _chemical_formula_structural [Sr2Cd3Hg] _chemical_formula_sum '[Sr16 Cd24 Hg8]' _cell_volume [1441.4276] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 8 0.2474 0.0000 0.5000 1 Sr Sr1 8 0.2500 0.2500 0.2500 1 Cd Cd2 16 0.0000 0.2487 0.0832 1 Cd Cd3 8 0.0000 0.0000 0.1660 1 Hg Hg4 8 0.0000 0.0000 0.3335 1 ]
OQMD
823500
TiTlAg2
data_[Ti4Tl4Ag8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Tl 1.6200 1.9000 1.3325 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6646] _cell_length_b [6.6646] _cell_length_c [6.6646] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TiTlAg2] _chemical_formula_sum '[Ti4 Tl4 Ag8]' _cell_volume [296.0160] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 4 0.0000 0.0000 0.0000 1 Tl Tl1 4 0.2500 0.2500 0.7500 1 Ag Ag2 4 0.0000 0.0000 0.5000 1 Ag Ag3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE
agm002692961
LiAg2P
data_[Li4Ag8P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ag 1.9300 1.6000 1.0867 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.3405] _cell_length_b [6.3405] _cell_length_c [6.3405] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [LiAg2P] _chemical_formula_sum '[Li4 Ag8 P4]' _cell_volume [254.8963] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.0000 1 Ag Ag1 8 0.2500 0.2500 0.2500 1 P P2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE
agm001479131
Mg2SbBrF
data_[Mg2Sb1Br1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Sb 2.0500 1.4500 0.8300 Br 2.9600 1.1500 0.8825 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.5839] _cell_length_b [5.5839] _cell_length_c [4.4169] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Mg2SbBrF] _chemical_formula_sum '[Mg2 Sb1 Br1 F1]' _cell_volume [137.7192] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 2 0.0000 0.5000 0.0000 1 Sb Sb1 1 0.0000 0.0000 0.0000 1 Br Br2 1 0.5000 0.5000 0.5000 1 F F3 1 0.0000 0.0000 0.5000 1 ]
MP
mp-1237277
Ca(BH4)2
data_[Ca4B8H32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 B 2.0400 0.8500 0.4100 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [7.4773] _cell_length_b [8.8813] _cell_length_c [7.7542] _cell_angle_alpha [90.0000] _cell_angle_beta [118.5838] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Ca(BH4)2] _chemical_formula_sum '[Ca4 B8 H32]' _cell_volume [452.1777] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.3582 0.7500 1 B B1 8 0.1917 0.3641 0.1690 1 H H2 8 0.0080 0.3643 0.0567 1 H H3 8 0.2096 0.1244 0.9207 1 H H4 8 0.2268 0.2464 0.2613 1 H H5 8 0.2444 0.4692 0.2850 1 ]
ALEX_PBE
agm003743951
Zr4NO
data_[Zr16N4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1md] _cell_length_a [7.6922] _cell_length_b [7.6922] _cell_length_c [6.6206] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [109] _chemical_formula_structural [Zr4NO] _chemical_formula_sum '[Zr16 N4 O4]' _cell_volume [391.7440] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 8 0.0000 0.2923 0.5038 1 Zr Zr1 8 0.0000 0.2931 0.9961 1 N N2 4 0.0000 0.0000 0.5011 1 O O3 4 0.0000 0.0000 0.9992 1 ]
ALEX_PBE
agm003608689
PaBP
data_[Pa4B4P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 B 2.0400 0.8500 0.4100 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.1618] _cell_length_b [3.2941] _cell_length_c [5.7151] _cell_angle_alpha [90.0000] _cell_angle_beta [94.1802] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [PaBP] _chemical_formula_sum '[Pa4 B4 P4]' _cell_volume [190.8000] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pa Pa0 4 0.1534 0.5000 0.7874 1 B B1 4 0.0580 0.0000 0.1164 1 P P2 4 0.1209 0.5000 0.2897 1 ]
ALEX_PBE
agm001693708
TiSiSCl2
data_[Ti1Si1S1Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Si 1.9000 1.1000 0.5400 S 2.5800 1.0000 0.8800 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7243] _cell_length_b [4.7243] _cell_length_c [4.8625] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TiSiSCl2] _chemical_formula_sum '[Ti1 Si1 S1 Cl2]' _cell_volume [108.5262] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 1 0.5000 0.5000 0.5000 1 Si Si1 1 0.0000 0.0000 0.0000 1 S S2 1 0.0000 0.0000 0.5000 1 Cl Cl3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004624891
Li3NpZn2O6
data_[Li6Np2Zn4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Np 1.3600 1.7500 1.0000 Zn 1.6500 1.3500 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.3066] _cell_length_b [9.4953] _cell_length_c [5.2725] _cell_angle_alpha [90.0000] _cell_angle_beta [106.9095] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Li3NpZn2O6] _chemical_formula_sum '[Li6 Np2 Zn4 O12]' _cell_volume [254.1851] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.1923 0.5000 1 Li Li1 2 0.0000 0.5000 0.5000 1 Np Np2 2 0.0000 0.0000 0.0000 1 Zn Zn3 4 0.0000 0.3310 0.0000 1 O O4 8 0.2439 0.1658 0.2422 1 O O5 4 0.2439 0.5000 0.2357 1 ]
ALEX_PBE
agm004314379
CaTaBe2
data_[Ca1Ta1Be2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ta 1.5000 1.4500 0.8200 Be 1.5700 1.0500 0.5900 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7269] _cell_length_b [4.7269] _cell_length_c [2.8066] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CaTaBe2] _chemical_formula_sum '[Ca1 Ta1 Be2]' _cell_volume [62.7090] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.5000 0.5000 0.5000 1 Ta Ta1 1 0.0000 0.0000 0.5000 1 Be Be2 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE
agm004993917
YHoEr2Sc
data_[Y4Ho4Er8Sc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ho 1.2300 1.7500 1.0410 Er 1.2400 1.7500 1.0300 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [6.2789] _cell_length_b [15.9466] _cell_length_c [6.2838] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [YHoEr2Sc] _chemical_formula_sum '[Y4 Ho4 Er8 Sc4]' _cell_volume [629.1798] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.0000 0.2500 0.7500 1 Ho Ho1 4 0.0000 0.3414 0.2500 1 Er Er2 8 0.2483 0.0000 0.0000 1 Sc Sc3 4 0.0000 0.1547 0.2500 1 ]
ALEX_PBE
agm002754846
ReAsSe2
data_[Re3As3Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 As 2.1800 1.1500 0.6600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.0947] _cell_length_b [3.0947] _cell_length_c [31.0466] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [ReAsSe2] _chemical_formula_sum '[Re3 As3 Se6]' _cell_volume [257.5069] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Re Re0 3 -0.0000 -0.0000 0.5000 1 As As1 3 0.0000 0.0000 0.0000 1 Se Se2 6 0.0000 0.0000 0.1080 1 ]
ALEX_PBE
agm003473844
Tm2US5
data_[Tm8U4S20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 U 1.3800 1.7500 0.9913 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.2734] _cell_length_b [12.9387] _cell_length_c [13.0665] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Tm2US5] _chemical_formula_sum '[Tm8 U4 S20]' _cell_volume [891.5401] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 8 0.0000 0.3540 0.5563 1 U U1 4 0.0000 0.2997 0.2500 1 S S2 8 0.0000 0.1841 0.0717 1 S S3 8 0.0000 0.4531 0.1204 1 S S4 4 0.0000 0.2583 0.7500 1 ]
ALEX_PBE
agm005879465
Y3UPd12
data_[Y3U1Pd12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 U 1.3800 1.7500 0.9913 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1373] _cell_length_b [4.1373] _cell_length_c [16.4756] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Y3UPd12] _chemical_formula_sum '[Y3 U1 Pd12]' _cell_volume [282.0151] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.0000 0.0000 0.2532 1 Y Y1 1 0.0000 0.0000 0.5000 1 U U2 1 0.0000 0.0000 0.0000 1 Pd Pd3 4 0.0000 0.5000 0.1206 1 Pd Pd4 4 0.0000 0.5000 0.3743 1 Pd Pd5 2 0.5000 0.5000 0.2481 1 Pd Pd6 1 0.5000 0.5000 0.0000 1 Pd Pd7 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE
agm004448655
CaCr
data_[Ca16Cr16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [Fddd] _cell_length_a [5.7815] _cell_length_b [9.4493] _cell_length_c [13.9093] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [70] _chemical_formula_structural [CaCr] _chemical_formula_sum '[Ca16 Cr16]' _cell_volume [759.8818] _cell_formula_units_Z [16] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 16 0.0000 0.1674 0.5000 1 Cr Cr1 16 0.0000 0.0000 0.0643 1 ]
ALEX_PBE
agm005515135
Ba2P
data_[Ba8P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.0714] _cell_length_b [5.0659] _cell_length_c [10.6242] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Ba2P] _chemical_formula_sum '[Ba8 P4]' _cell_volume [434.4071] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0357 0.2500 0.6630 1 Ba Ba1 4 0.1269 0.2500 0.0803 1 P P2 4 0.2277 0.2500 0.3815 1 ]
ALEX_PBE
agm005918835
Sr(TmSe2)2
data_[Sr4Tm8Se16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Tm 1.2500 1.7500 1.0950 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [12.5747] _cell_length_b [4.1094] _cell_length_c [14.8698] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Sr(TmSe2)2] _chemical_formula_sum '[Sr4 Tm8 Se16]' _cell_volume [768.3880] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.2395 0.2500 0.1663 1 Tm Tm1 4 0.0605 0.2500 0.3891 1 Tm Tm2 4 0.0832 0.2500 0.9024 1 Se Se3 4 0.0286 0.7500 0.7844 1 Se Se4 4 0.0906 0.2500 0.5764 1 Se Se5 4 0.1279 0.7500 0.0303 1 Se Se6 4 0.2042 0.7500 0.3310 1 ]
ALEX_PBE
agm005488736
Ba5Si3
data_[Ba10Si6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [9.0095] _cell_length_b [13.0053] _cell_length_c [5.4452] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Ba5Si3] _chemical_formula_sum '[Ba10 Si6]' _cell_volume [638.0265] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.1947 0.0000 0.5000 1 Ba Ba1 4 0.2500 0.2500 0.0000 1 Ba Ba2 2 0.0000 0.5000 0.0000 1 Si Si3 4 0.0000 0.3499 0.5000 1 Si Si4 2 0.0000 0.0000 0.0000 1 ]
OQMD
1500769
Nd2Sm2CIBr4
data_[Nd4Sm4C2I2Br8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Sm 1.1700 1.8500 1.2290 C 2.5500 0.7000 0.3000 I 2.6600 1.4000 1.2733 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.2656] _cell_length_b [3.9696] _cell_length_c [8.6751] _cell_angle_alpha [90.0000] _cell_angle_beta [103.5530] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Nd2Sm2CIBr4] _chemical_formula_sum '[Nd4 Sm4 C2 I2 Br8]' _cell_volume [611.4930] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.1415 0.5000 0.0731 1 Sm Sm1 4 0.0010 0.0000 0.8056 1 C C2 2 0.0000 0.5000 0.0000 1 I I3 2 0.0000 0.5000 0.5000 1 Br Br4 4 0.1629 0.0000 0.3330 1 Br Br5 4 0.1690 0.0000 0.8318 1 ]